ChemSpider 2D Image | (3R)-3-(3-Hydroxy-2,4-dimethoxyphenyl)-8-(3-methyl-2-buten-1-yl)-7-chromanol | C22H26O5

(3R)-3-(3-Hydroxy-2,4-dimethoxyphenyl)-8-(3-methyl-2-buten-1-yl)-7-chromanol

  • Molecular FormulaC22H26O5
  • Average mass370.439 Da
  • Monoisotopic mass370.178009 Da
  • ChemSpider ID552713

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R)-3-(3-Hydroxy-2,4-dimethoxyphenyl)-8-(3-methyl-2-buten-1-yl)-7-chromanol [German] [ACD/IUPAC Name]
(3R)-3-(3-Hydroxy-2,4-dimethoxyphenyl)-8-(3-methyl-2-buten-1-yl)-7-chromanol [ACD/IUPAC Name]
(3R)-3-(3-Hydroxy-2,4-diméthoxyphényl)-8-(3-méthyl-2-butén-1-yl)-7-chromanol [French] [ACD/IUPAC Name]
(3R)-3-(3-Hydroxy-2,4-dimethoxyphenyl)-8-(3-methylbut-2-en-1-yl)chroman-7-ol
(R)-3,4-Dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-(3-methyl-2-butenyl)-2H-1-benzopyran-7-ol
2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-(3-methyl-2-buten-1-yl)-, (3R)- [ACD/Index Name]
2H-1-benzopyran-7-ol, 3,4-dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-(3-methyl-2-butenyl)-, (3R)-
(R)-8-Prenylmucronulatol
3-(3-hydroxy-2,4-dimethoxyphenyl)-8-(3-methylbut-2-en-1-yl)chroman-7-ol
3-(3-Hydroxy-2,4-dimethoxy-phenyl)-8-(3-methyl-but-2-enyl)-chroman-7-ol
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 523.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 788.14
ACD/KOC (pH 5.5): 4120.81
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 784.79
ACD/KOC (pH 7.4): 4103.31
Polar Surface Area: 68 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 312.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-012  (Modified Grain method)
    Subcooled liquid VP: 6.37E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2513
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42755 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -13.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3625
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0944  (months      )
   Biowin4 (Primary Survey Model) :   3.4184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2635
   Biowin6 (MITI Non-Linear Model):   0.0841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3131
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.49E-008 Pa (6.37E-010 mm Hg)
  Log Koa (Koawin est  ): 18.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.3 
       Octanol/air (Koa) model:  1.28E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.5535 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.122 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.683E+006
      Log Koc:  6.226 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.671 (BCF = 4687)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.031E+011  hours   (2.096E+010 days)
    Half-Life from Model Lake : 5.488E+012  hours   (2.287E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28e-005       0.363        1000       
   Water     3.36            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  40              1.3e+004     0          
     Persistence Time: 4.64e+003 hr

Click to predict properties on the Chemicalize site


Advertisement